Core and valence photoemission spectra of atoms and molecules from a multichannel Dyson equation

[2607.20070] Core and valence photoemission spectra of atoms and molecules from a multichannel Dyson equation Skip to main content Search Submit Donate Log in Condensed Matter > Other Condensed Matter arXiv:2607.20070 (cond-mat) [Submitted on 22 Jul 2026 ( v1 ), last revised 2 Oct 2026 (this version, v4)] Title: Core and valence photoemission spectra of atoms and molecules from a multichannel Dyson equation Authors: Stefano Paggi , J. Arjan Berger , Pina Romaniello View PDF HTML (experimental) Abstract: We recently presented multichannel Dyson equations for the \textit{ab initio} simulation of various spectroscopies. In particular, we introduced a multichannel Dyson equation for the description of photoemission spectra. In this work, we apply our approach to the simulation of photoemission spectra of atoms and molecules. We introduce a numerically efficient approach to calculate their spectral functions. We compare the spectra obtained within the multichannel Dyson equation to those obtained with full configuration interaction and the $GW$ method. We are thus able to show that the satellite features due to shake-up processes are significantly better described by the multichannel Dyson equation than by $GW$. Finally, we also discuss the slow convergence of the satellite energies with the size of the basis set and we propose a simple extrapolation method to reach the complete basis-set limit. Subjects: Other Condensed Matter (cond-mat.other) Cite as: arXiv:2607.20070 [cond-mat.other] (or arXiv:2607.20070v4 [cond-mat.other] for this version) https://doi.org/10.48550/arXiv.2607.20070 Focus to learn more arXiv-issued DOI via DataCite Submission history From: J. Arjan Berger [ view email ] [v1] Wed, 22 Jul 2026 12:17:57 UTC (961 KB) [v2] Thu, 23 Jul 2026 08:24:19 UTC (961 KB) [v3] Sat, 22 Aug 2026 06:06:47 UTC (961 KB) [v4] Fri, 2 Oct 2026 16:39:35 UTC (3,308 KB) Full-text links: Access Paper: View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.other < prev | next > new | recent | 2026-07 Change to browse by: cond-mat References & Citations SciX Google Scholar Semantic Scholar export BibTeX citation Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from (opens in new tab) (opens in new tab) (opens in new tab)

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